5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C18H18ClN3O — CID 155295374

IUPAC5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(c3c(Cl)cccc3-c3ccncc3)CC2N1
InChIInChI=1S/C18H18ClN3O/c19-14-3-1-2-13(11-6-8-20-9-7-11)17(14)12-4-5-15-16(10-12)22-18(23)21-15/h1-3,6-9,12,15-16H,4-5,10H2,(H2,21,22,23)
InChIKeyWAPPOKUVSIZRJY-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.72
Rot. Bonds2

About 5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 155295374) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID155295374
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(c3c(Cl)cccc3-c3ccncc3)CC2N1
InChIInChI=1S/C18H18ClN3O/c19-14-3-1-2-13(11-6-8-20-9-7-11)17(14)12-4-5-15-16(10-12)22-18(23)21-15/h1-3,6-9,12,15-16H,4-5,10H2,(H2,21,22,23)
InChIKeyWAPPOKUVSIZRJY-UHFFFAOYSA-N
XLogP3.72
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 155295374) is 5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is O=C1NC2CCC(c3c(Cl)cccc3-c3ccncc3)CC2N1.
What is the InChIKey of 5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is WAPPOKUVSIZRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-14-3-1-2-13(11-6-8-20-9-7-11)17(14)12-4-5-15-16(10-12)22-18(23)21-15/h1-3,6-9,12,15-16H,4-5,10H2,(H2,21,22,23).
What are the key properties of 5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 327.81 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-pyridin-4-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 155295374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).